Page Menu
Home
c4science
Search
Configure Global Search
Log In
Files
F81318772
lal_table.cpp
No One
Temporary
Actions
Download File
Edit File
Delete File
View Transforms
Subscribe
Mute Notifications
Award Token
Subscribers
None
File Metadata
Details
File Info
Storage
Attached
Created
Thu, Sep 5, 08:14
Size
13 KB
Mime Type
text/x-c++
Expires
Sat, Sep 7, 08:14 (2 d)
Engine
blob
Format
Raw Data
Handle
20546409
Attached To
rLAMMPS lammps
lal_table.cpp
View Options
/***************************************************************************
lal_table.cpp
-------------------
Trung Dac Nguyen (ORNL)
Class for acceleration of the table pair style.
__________________________________________________________________________
This file is part of the LAMMPS Accelerator Library (LAMMPS_AL)
__________________________________________________________________________
begin :
email : nguyentd@ornl.gov
***************************************************************************/
#if defined(USE_OPENCL)
#include "table_cl.h"
#elif defined(USE_CUDART)
const
char
*
table
=
0
;
#else
#include "table_cubin.h"
#endif
#include "lal_table.h"
#include <cassert>
using
namespace
LAMMPS_AL
;
#define TableT Table<numtyp, acctyp>
#define LOOKUP 0
#define LINEAR 1
#define SPLINE 2
#define BITMAP 3
extern
Device
<
PRECISION
,
ACC_PRECISION
>
device
;
template
<
class
numtyp
,
class
acctyp
>
TableT
::
Table
()
:
BaseAtomic
<
numtyp
,
acctyp
>
(),
_allocated
(
false
),
_compiled_styles
(
false
)
{
}
template
<
class
numtyp
,
class
acctyp
>
TableT
::~
Table
()
{
clear
();
}
template
<
class
numtyp
,
class
acctyp
>
int
TableT
::
bytes_per_atom
(
const
int
max_nbors
)
const
{
return
this
->
bytes_per_atom_atomic
(
max_nbors
);
}
template
<
class
numtyp
,
class
acctyp
>
int
TableT
::
init
(
const
int
ntypes
,
double
**
host_cutsq
,
double
***
host_table_coeffs
,
double
**
host_table_data
,
double
*
host_special_lj
,
const
int
nlocal
,
const
int
nall
,
const
int
max_nbors
,
const
int
maxspecial
,
const
double
cell_size
,
const
double
gpu_split
,
FILE
*
_screen
,
int
tabstyle
,
int
ntables
,
int
tablength
)
{
int
success
;
success
=
this
->
init_atomic
(
nlocal
,
nall
,
max_nbors
,
maxspecial
,
cell_size
,
gpu_split
,
_screen
,
table
,
"k_table"
);
if
(
success
!=
0
)
return
success
;
k_pair_linear
.
set_function
(
*
(
this
->
pair_program
),
"k_table_linear"
);
k_pair_linear_fast
.
set_function
(
*
(
this
->
pair_program
),
"k_table_linear_fast"
);
k_pair_spline
.
set_function
(
*
(
this
->
pair_program
),
"k_table_spline"
);
k_pair_spline_fast
.
set_function
(
*
(
this
->
pair_program
),
"k_table_spline_fast"
);
k_pair_bitmap
.
set_function
(
*
(
this
->
pair_program
),
"k_table_bitmap"
);
k_pair_bitmap_fast
.
set_function
(
*
(
this
->
pair_program
),
"k_table_bitmap_fast"
);
_compiled_styles
=
true
;
// If atom type constants fit in shared memory use fast kernel
int
lj_types
=
ntypes
;
shared_types
=
false
;
int
max_shared_types
=
this
->
device
->
max_shared_types
();
if
(
lj_types
<=
max_shared_types
&&
this
->
_block_size
>=
max_shared_types
)
{
lj_types
=
max_shared_types
;
shared_types
=
true
;
}
_lj_types
=
lj_types
;
_tabstyle
=
tabstyle
;
_ntables
=
ntables
;
if
(
tabstyle
!=
BITMAP
)
_tablength
=
tablength
;
else
_tablength
=
1
<<
tablength
;
// Allocate a host write buffer for data initialization
UCL_H_Vec
<
int
>
host_write_int
(
lj_types
*
lj_types
,
*
(
this
->
ucl_device
),
UCL_WRITE_ONLY
);
for
(
int
i
=
0
;
i
<
lj_types
*
lj_types
;
i
++
)
host_write_int
[
i
]
=
0
;
tabindex
.
alloc
(
lj_types
*
lj_types
,
*
(
this
->
ucl_device
),
UCL_READ_ONLY
);
nshiftbits
.
alloc
(
lj_types
*
lj_types
,
*
(
this
->
ucl_device
),
UCL_READ_ONLY
);
nmask
.
alloc
(
lj_types
*
lj_types
,
*
(
this
->
ucl_device
),
UCL_READ_ONLY
);
for
(
int
ix
=
1
;
ix
<
ntypes
;
ix
++
)
for
(
int
iy
=
1
;
iy
<
ntypes
;
iy
++
)
host_write_int
[
ix
*
lj_types
+
iy
]
=
(
int
)
host_table_coeffs
[
ix
][
iy
][
0
];
// tabindex
ucl_copy
(
tabindex
,
host_write_int
,
false
);
for
(
int
ix
=
1
;
ix
<
ntypes
;
ix
++
)
for
(
int
iy
=
1
;
iy
<
ntypes
;
iy
++
)
host_write_int
[
ix
*
lj_types
+
iy
]
=
(
int
)
host_table_coeffs
[
ix
][
iy
][
1
];
// nshiftbits
ucl_copy
(
nshiftbits
,
host_write_int
,
false
);
for
(
int
ix
=
1
;
ix
<
ntypes
;
ix
++
)
for
(
int
iy
=
1
;
iy
<
ntypes
;
iy
++
)
host_write_int
[
ix
*
lj_types
+
iy
]
=
(
int
)
host_table_coeffs
[
ix
][
iy
][
2
];
// nmask
ucl_copy
(
nmask
,
host_write_int
,
false
);
UCL_H_Vec
<
numtyp4
>
host_write
(
lj_types
*
lj_types
,
*
(
this
->
ucl_device
),
UCL_WRITE_ONLY
);
coeff2
.
alloc
(
lj_types
*
lj_types
,
*
(
this
->
ucl_device
),
UCL_READ_ONLY
);
for
(
int
ix
=
1
;
ix
<
ntypes
;
ix
++
)
for
(
int
iy
=
1
;
iy
<
ntypes
;
iy
++
)
{
host_write
[
ix
*
lj_types
+
iy
].
x
=
host_table_coeffs
[
ix
][
iy
][
3
];
// innersq
host_write
[
ix
*
lj_types
+
iy
].
y
=
host_table_coeffs
[
ix
][
iy
][
4
];
// invdelta
host_write
[
ix
*
lj_types
+
iy
].
z
=
host_table_coeffs
[
ix
][
iy
][
5
];
// deltasq6
host_write
[
ix
*
lj_types
+
iy
].
w
=
(
numtyp
)
0.0
;
}
ucl_copy
(
coeff2
,
host_write
,
false
);
// Allocate tablength arrays
UCL_H_Vec
<
numtyp4
>
host_write2
(
_ntables
*
_tablength
,
*
(
this
->
ucl_device
),
UCL_WRITE_ONLY
);
for
(
int
i
=
0
;
i
<
_ntables
*
_tablength
;
i
++
)
{
host_write2
[
i
].
x
=
0.0
;
host_write2
[
i
].
y
=
0.0
;
host_write2
[
i
].
z
=
0.0
;
host_write2
[
i
].
w
=
0.0
;
}
coeff3
.
alloc
(
_ntables
*
_tablength
,
*
(
this
->
ucl_device
),
UCL_READ_ONLY
);
for
(
int
n
=
0
;
n
<
_ntables
;
n
++
)
{
if
(
tabstyle
==
LOOKUP
)
{
for
(
int
k
=
0
;
k
<
_tablength
-
1
;
k
++
)
{
host_write2
[
n
*
_tablength
+
k
].
x
=
(
numtyp
)
0
;
host_write2
[
n
*
_tablength
+
k
].
y
=
host_table_data
[
n
][
6
*
k
+
1
];
// e
host_write2
[
n
*
_tablength
+
k
].
z
=
host_table_data
[
n
][
6
*
k
+
2
];
// f
host_write2
[
n
*
_tablength
+
k
].
w
=
(
numtyp
)
0
;
}
}
else
if
(
tabstyle
==
LINEAR
||
tabstyle
==
SPLINE
||
tabstyle
==
BITMAP
)
{
for
(
int
k
=
0
;
k
<
_tablength
;
k
++
)
{
host_write2
[
n
*
_tablength
+
k
].
x
=
host_table_data
[
n
][
6
*
k
+
0
];
// rsq
host_write2
[
n
*
_tablength
+
k
].
y
=
host_table_data
[
n
][
6
*
k
+
1
];
// e
host_write2
[
n
*
_tablength
+
k
].
z
=
host_table_data
[
n
][
6
*
k
+
2
];
// f
host_write2
[
n
*
_tablength
+
k
].
w
=
(
numtyp
)
0
;
}
}
}
ucl_copy
(
coeff3
,
host_write2
,
false
);
coeff4
.
alloc
(
_ntables
*
_tablength
,
*
(
this
->
ucl_device
),
UCL_READ_ONLY
);
for
(
int
i
=
0
;
i
<
_ntables
*
_tablength
;
i
++
)
{
host_write2
[
i
].
x
=
0.0
;
host_write2
[
i
].
y
=
0.0
;
host_write2
[
i
].
z
=
0.0
;
host_write2
[
i
].
w
=
0.0
;
}
for
(
int
n
=
0
;
n
<
_ntables
;
n
++
)
{
if
(
tabstyle
==
LINEAR
)
{
for
(
int
k
=
0
;
k
<
_tablength
-
1
;
k
++
)
{
host_write2
[
n
*
_tablength
+
k
].
x
=
(
numtyp
)
0
;
host_write2
[
n
*
_tablength
+
k
].
y
=
host_table_data
[
n
][
6
*
k
+
3
];
// de
host_write2
[
n
*
_tablength
+
k
].
z
=
host_table_data
[
n
][
6
*
k
+
4
];
// df
host_write2
[
n
*
_tablength
+
k
].
w
=
(
numtyp
)
0
;
}
}
else
if
(
tabstyle
==
SPLINE
)
{
for
(
int
k
=
0
;
k
<
_tablength
;
k
++
)
{
host_write2
[
n
*
_tablength
+
k
].
x
=
(
numtyp
)
0
;
host_write2
[
n
*
_tablength
+
k
].
y
=
host_table_data
[
n
][
6
*
k
+
3
];
// e2
host_write2
[
n
*
_tablength
+
k
].
z
=
host_table_data
[
n
][
6
*
k
+
4
];
// f2
host_write2
[
n
*
_tablength
+
k
].
w
=
(
numtyp
)
0
;
}
}
else
if
(
tabstyle
==
BITMAP
)
{
for
(
int
k
=
0
;
k
<
_tablength
;
k
++
)
{
host_write2
[
n
*
_tablength
+
k
].
x
=
(
numtyp
)
0
;
host_write2
[
n
*
_tablength
+
k
].
y
=
host_table_data
[
n
][
6
*
k
+
3
];
// de
host_write2
[
n
*
_tablength
+
k
].
z
=
host_table_data
[
n
][
6
*
k
+
4
];
// df
host_write2
[
n
*
_tablength
+
k
].
w
=
host_table_data
[
n
][
6
*
k
+
5
];
// drsq
}
}
}
ucl_copy
(
coeff4
,
host_write2
,
false
);
UCL_H_Vec
<
numtyp
>
host_rsq
(
lj_types
*
lj_types
,
*
(
this
->
ucl_device
),
UCL_WRITE_ONLY
);
cutsq
.
alloc
(
lj_types
*
lj_types
,
*
(
this
->
ucl_device
),
UCL_READ_ONLY
);
this
->
atom
->
type_pack1
(
ntypes
,
lj_types
,
cutsq
,
host_rsq
,
host_cutsq
);
UCL_H_Vec
<
double
>
dview
;
sp_lj
.
alloc
(
4
,
*
(
this
->
ucl_device
),
UCL_READ_ONLY
);
dview
.
view
(
host_special_lj
,
4
,
*
(
this
->
ucl_device
));
ucl_copy
(
sp_lj
,
dview
,
false
);
_allocated
=
true
;
this
->
_max_bytes
=
tabindex
.
row_bytes
()
+
nshiftbits
.
row_bytes
()
+
nmask
.
row_bytes
()
+
coeff2
.
row_bytes
()
+
coeff3
.
row_bytes
()
+
coeff4
.
row_bytes
()
+
cutsq
.
row_bytes
()
+
sp_lj
.
row_bytes
();
return
0
;
}
template
<
class
numtyp
,
class
acctyp
>
void
TableT
::
clear
()
{
if
(
!
_allocated
)
return
;
_allocated
=
false
;
tabindex
.
clear
();
nshiftbits
.
clear
();
nmask
.
clear
();
coeff2
.
clear
();
coeff3
.
clear
();
coeff4
.
clear
();
sp_lj
.
clear
();
if
(
_compiled_styles
)
{
k_pair_linear_fast
.
clear
();
k_pair_linear
.
clear
();
k_pair_spline_fast
.
clear
();
k_pair_spline
.
clear
();
k_pair_bitmap_fast
.
clear
();
k_pair_bitmap
.
clear
();
_compiled_styles
=
false
;
}
this
->
clear_atomic
();
}
template
<
class
numtyp
,
class
acctyp
>
double
TableT
::
host_memory_usage
()
const
{
return
this
->
host_memory_usage_atomic
()
+
sizeof
(
Table
<
numtyp
,
acctyp
>
);
}
// ---------------------------------------------------------------------------
// Calculate energies, forces, and torques
// ---------------------------------------------------------------------------
template
<
class
numtyp
,
class
acctyp
>
void
TableT
::
loop
(
const
bool
_eflag
,
const
bool
_vflag
)
{
// Compute the block size and grid size to keep all cores busy
const
int
BX
=
this
->
block_size
();
int
eflag
,
vflag
;
if
(
_eflag
)
eflag
=
1
;
else
eflag
=
0
;
if
(
_vflag
)
vflag
=
1
;
else
vflag
=
0
;
int
GX
=
static_cast
<
int
>
(
ceil
(
static_cast
<
double
>
(
this
->
ans
->
inum
())
/
(
BX
/
this
->
_threads_per_atom
)));
int
ainum
=
this
->
ans
->
inum
();
int
nbor_pitch
=
this
->
nbor
->
nbor_pitch
();
this
->
time_pair
.
start
();
if
(
shared_types
)
{
if
(
_tabstyle
==
LOOKUP
)
{
this
->
k_pair_fast
.
set_size
(
GX
,
BX
);
this
->
k_pair_fast
.
run
(
&
this
->
atom
->
x
,
&
tabindex
,
&
coeff2
,
&
coeff3
,
&
coeff4
,
&
cutsq
,
&
sp_lj
,
&
this
->
nbor
->
dev_nbor
,
&
this
->
_nbor_data
->
begin
(),
&
this
->
ans
->
force
,
&
this
->
ans
->
engv
,
&
eflag
,
&
vflag
,
&
ainum
,
&
nbor_pitch
,
&
this
->
_threads_per_atom
,
&
_tablength
);
}
else
if
(
_tabstyle
==
LINEAR
)
{
this
->
k_pair_linear_fast
.
set_size
(
GX
,
BX
);
this
->
k_pair_linear_fast
.
run
(
&
this
->
atom
->
x
,
&
tabindex
,
&
coeff2
,
&
coeff3
,
&
coeff4
,
&
cutsq
,
&
sp_lj
,
&
this
->
nbor
->
dev_nbor
,
&
this
->
_nbor_data
->
begin
(),
&
this
->
ans
->
force
,
&
this
->
ans
->
engv
,
&
eflag
,
&
vflag
,
&
ainum
,
&
nbor_pitch
,
&
this
->
_threads_per_atom
,
&
_tablength
);
}
else
if
(
_tabstyle
==
SPLINE
)
{
this
->
k_pair_spline_fast
.
set_size
(
GX
,
BX
);
this
->
k_pair_spline_fast
.
run
(
&
this
->
atom
->
x
,
&
tabindex
,
&
coeff2
,
&
coeff3
,
&
coeff4
,
&
cutsq
,
&
sp_lj
,
&
this
->
nbor
->
dev_nbor
,
&
this
->
_nbor_data
->
begin
(),
&
this
->
ans
->
force
,
&
this
->
ans
->
engv
,
&
eflag
,
&
vflag
,
&
ainum
,
&
nbor_pitch
,
&
this
->
_threads_per_atom
,
&
_tablength
);
}
else
if
(
_tabstyle
==
BITMAP
)
{
this
->
k_pair_bitmap_fast
.
set_size
(
GX
,
BX
);
this
->
k_pair_bitmap_fast
.
run
(
&
this
->
atom
->
x
,
&
tabindex
,
&
nshiftbits
,
&
nmask
,
&
coeff2
,
&
coeff3
,
&
coeff4
,
&
cutsq
,
&
sp_lj
,
&
this
->
nbor
->
dev_nbor
,
&
this
->
_nbor_data
->
begin
(),
&
this
->
ans
->
force
,
&
this
->
ans
->
engv
,
&
eflag
,
&
vflag
,
&
ainum
,
&
nbor_pitch
,
&
this
->
_threads_per_atom
,
&
_tablength
);
}
}
else
{
if
(
_tabstyle
==
LOOKUP
)
{
this
->
k_pair
.
set_size
(
GX
,
BX
);
this
->
k_pair
.
run
(
&
this
->
atom
->
x
,
&
tabindex
,
&
coeff2
,
&
coeff3
,
&
coeff4
,
&
_lj_types
,
&
cutsq
,
&
sp_lj
,
&
this
->
nbor
->
dev_nbor
,
&
this
->
_nbor_data
->
begin
(),
&
this
->
ans
->
force
,
&
this
->
ans
->
engv
,
&
eflag
,
&
vflag
,
&
ainum
,
&
nbor_pitch
,
&
this
->
_threads_per_atom
,
&
_tablength
);
}
else
if
(
_tabstyle
==
LINEAR
)
{
this
->
k_pair_linear
.
set_size
(
GX
,
BX
);
this
->
k_pair_linear
.
run
(
&
this
->
atom
->
x
,
&
tabindex
,
&
coeff2
,
&
coeff3
,
&
coeff4
,
&
_lj_types
,
&
cutsq
,
&
sp_lj
,
&
this
->
nbor
->
dev_nbor
,
&
this
->
_nbor_data
->
begin
(),
&
this
->
ans
->
force
,
&
this
->
ans
->
engv
,
&
eflag
,
&
vflag
,
&
ainum
,
&
nbor_pitch
,
&
this
->
_threads_per_atom
,
&
_tablength
);
}
else
if
(
_tabstyle
==
SPLINE
)
{
this
->
k_pair_spline
.
set_size
(
GX
,
BX
);
this
->
k_pair_spline
.
run
(
&
this
->
atom
->
x
,
&
tabindex
,
&
coeff2
,
&
coeff3
,
&
coeff4
,
&
_lj_types
,
&
cutsq
,
&
sp_lj
,
&
this
->
nbor
->
dev_nbor
,
&
this
->
_nbor_data
->
begin
(),
&
this
->
ans
->
force
,
&
this
->
ans
->
engv
,
&
eflag
,
&
vflag
,
&
ainum
,
&
nbor_pitch
,
&
this
->
_threads_per_atom
,
&
_tablength
);
}
else
if
(
_tabstyle
==
BITMAP
)
{
this
->
k_pair_bitmap
.
set_size
(
GX
,
BX
);
this
->
k_pair_bitmap
.
run
(
&
this
->
atom
->
x
,
&
tabindex
,
&
nshiftbits
,
&
nmask
,
&
coeff2
,
&
coeff3
,
&
coeff4
,
&
_lj_types
,
&
cutsq
,
&
sp_lj
,
&
this
->
nbor
->
dev_nbor
,
&
this
->
_nbor_data
->
begin
(),
&
this
->
ans
->
force
,
&
this
->
ans
->
engv
,
&
eflag
,
&
vflag
,
&
ainum
,
&
nbor_pitch
,
&
this
->
_threads_per_atom
,
&
_tablength
);
}
}
this
->
time_pair
.
stop
();
}
template
class
Table
<
PRECISION
,
ACC_PRECISION
>
;
Event Timeline
Log In to Comment